Citing density functionals

Welcome to Articles & Tutorials Citing density functionals Lately, while reviewing manuscripts for journals with impact factor, we have noticed an increasingly negative trend – authors don’t provide citations for density functionals, basis sets, software packages used for calculations, etc. If beginners read a paper where, for example, density functional is not cited, they …

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Choosing the right method

Welcome to Articles & Tutorials Choosing the right method Selecting a right level of theory for atomistic calculations is crucial step for computational research of molecules. Therefore, we have decided to write this guide. Please keep in mind that this is an initial version of the article. It is a work in progress and will …

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